methyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate

C17H16FN3O2 — CID 146353572

IUPACmethyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate
SMILESC=N/C(=C\C(=C/C)C(=O)OC)Cc1cnc2ccc(F)cc2n1
InChIInChI=1S/C17H16FN3O2/c1-4-11(17(22)23-3)7-13(19-2)9-14-10-20-15-6-5-12(18)8-16(15)21-14/h4-8,10H,2,9H2,1,3H3/b11-4+,13-7-
InChIKeyFLFZTKYPTCTEOR-BVEQQSQGSA-N
MW313.33 g/mol
LogP3.02
Rot. Bonds5

About methyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate

methyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate (PubChem CID 146353572) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate.

Molecular Properties

Compound Namemethyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate
PubChem CID146353572
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Namemethyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate
SMILESC=N/C(=C\C(=C/C)C(=O)OC)Cc1cnc2ccc(F)cc2n1
InChIInChI=1S/C17H16FN3O2/c1-4-11(17(22)23-3)7-13(19-2)9-14-10-20-15-6-5-12(18)8-16(15)21-14/h4-8,10H,2,9H2,1,3H3/b11-4+,13-7-
InChIKeyFLFZTKYPTCTEOR-BVEQQSQGSA-N
XLogP3.02
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate?
The IUPAC name of methyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate (CID 146353572) is methyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate.
What is the SMILES notation for methyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate?
The canonical SMILES for methyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate is C=N/C(=C\C(=C/C)C(=O)OC)Cc1cnc2ccc(F)cc2n1.
What is the InChIKey of methyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate?
The InChIKey is FLFZTKYPTCTEOR-BVEQQSQGSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-4-11(17(22)23-3)7-13(19-2)9-14-10-20-15-6-5-12(18)8-16(15)21-14/h4-8,10H,2,9H2,1,3H3/b11-4+,13-7-.
What are the key properties of methyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate?
methyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate has a molecular weight of 313.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate is sourced from PubChem (CID 146353572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).